# | Line 10 | Line 10 | |
---|---|---|
10 | ||
11 | #ifdef IS_MPI | |
12 | #include "mpiBASS.h" | |
13 | + | #include "mpiSimulation.hpp" |
14 | #include "bassDiag.hpp" | |
15 | #endif | |
16 | ||
# | Line 92 | Line 93 | void SimSetup::createSim( void ){ | |
93 | if( !strcmp( force_field, "TraPPE" ) ) the_ff = new TraPPEFF(); | |
94 | else if( !strcmp( force_field, "DipoleTest" ) ) the_ff = new DipoleTestFF(); | |
95 | else if( !strcmp( force_field, "TraPPE_Ex" ) ) the_ff = new TraPPE_ExFF(); | |
96 | + | else if( !strcmp( force_field, "LJ" ) ) the_ff = new LJ_FF(); |
97 | else{ | |
98 | sprintf( painCave.errMsg, | |
99 | "SimSetup Error. Unrecognized force field -> %s\n", | |
# | Line 234 | Line 236 | void SimSetup::createSim( void ){ | |
236 | ||
237 | // divide the molecules among processors here. | |
238 | ||
239 | < | mpiSimulation* mpiSim = new mpiSimulation( simnfo ); |
239 | > | mpiSim = new mpiSimulation( simnfo ); |
240 | ||
241 | mpiSim->divideLabor(); | |
242 | ||
# | Line 583 | Line 585 | void SimSetup::makeAtoms( void ){ | |
585 | for( j=0; j<components_nmol[i]; j++ ){ | |
586 | ||
587 | #ifdef IS_MPI | |
588 | < | if( simnfo->mpiSim->getMyMolStart() <= molIndex && |
589 | < | molIndex <= simnfo->mpiSim->getMyMolEnd() ){ |
588 | > | if( mpiSim->getMyMolStart() <= molIndex && |
589 | > | molIndex <= mpiSim->getMyMolEnd() ){ |
590 | #endif // is_mpi | |
591 | ||
592 | molStart = index; | |
# | Line 650 | Line 652 | void SimSetup::makeBonds( void ){ | |
652 | the_bonds = new bond_pair[tot_bonds]; | |
653 | index = 0; | |
654 | offset = 0; | |
655 | < | molIndex = 0; |
655 | > | molIndex = 0;g1 |
656 | > | |
657 | for( i=0; i<n_components; i++ ){ | |
658 | ||
659 | for( j=0; j<components_nmol[i]; j++ ){ | |
660 | ||
661 | #ifdef IS_MPI | |
662 | < | if( simnfo->mpiSim->getMyMolStart() <= molIndex && |
663 | < | molIndex <= simnfo->mpiSim->getMyMolEnd() ){ |
662 | > | if( mpiSim->getMyMolStart() <= molIndex && |
663 | > | molIndex <= mpiSim->getMyMolEnd() ){ |
664 | #endif // is_mpi | |
665 | ||
666 | for( k=0; k<comp_stamps[i]->getNBonds(); k++ ){ | |
# | Line 700 | Line 703 | void SimSetup::makeBends( void ){ | |
703 | for( j=0; j<components_nmol[i]; j++ ){ | |
704 | ||
705 | #ifdef IS_MPI | |
706 | < | if( simnfo->mpiSim->getMyMolStart() <= molIndex && |
707 | < | molIndex <= simnfo->mpiSim->getMyMolEnd() ){ |
706 | > | if( mpiSim->getMyMolStart() <= molIndex && |
707 | > | molIndex <= mpiSim->getMyMolEnd() ){ |
708 | #endif // is_mpi | |
709 | ||
710 | for( k=0; k<comp_stamps[i]->getNBends(); k++ ){ | |
# | Line 745 | Line 748 | void SimSetup::makeTorsions( void ){ | |
748 | for( j=0; j<components_nmol[i]; j++ ){ | |
749 | ||
750 | #ifdef IS_MPI | |
751 | < | if( simnfo->mpiSim->getMyMolStart() <= molIndex && |
752 | < | molIndex <= simnfo->mpiSim->getMyMolEnd() ){ |
751 | > | if( mpiSim->getMyMolStart() <= molIndex && |
752 | > | molIndex <= mpiSim->getMyMolEnd() ){ |
753 | #endif // is_mpi | |
754 | ||
755 | for( k=0; k<comp_stamps[i]->getNTorsions(); k++ ){ |
– | Removed lines |
+ | Added lines |
< | Changed lines |
> | Changed lines |